DFT investigation of metal complexes containing a nitrosyl ligand.: 2.: Excited states

被引：37
作者：
Boulet, P
Buchs, M
Chermette, H [1 ]
Daul, C
Furet, E
Gilardoni, F
Rogemond, F
Schläpfer, CW
Weber, J
机构：
[1] Inst Rech Catalyse, CNRS UPR 5401, F-69622 Villeurbanne, France
[2] Univ Fribourg, Inst Chim Inorgan, CH-1700 Fribourg, Switzerland
[3] Avantium Technol, NL-1000 CX Amsterdam, Netherlands
[4] Univ St Etienne, UMR CNRS 5516, Lab Traitement Signal & Instrumentat, F-42023 St Etienne Du Rouvray, France
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2001年 / 105卷 / 39期
关键词：
D O I：
10.1021/jp010989r
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The photochemical reactions of the nitroprusside and the CpNiNO complexes are explained on the basis of Delta SCF and time-dependent density functional theory (TD-DFT) calculations. Both similarities and differences in the photochemical processes are highlighted.
引用
收藏
页码：8999 / 9003
页数：5
相关论文
共 26 条
  • [1] [Anonymous], 1997, CHEM HARDNESS
  • [2] BAERENDS EJ, 1999, ADF1999
  • [3] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR
    BECKE, AD
    [J]. PHYSICAL REVIEW A, 1988, 38 (06): : 3098 - 3100
  • [4] DFT investigation of metal complexes containing a nitrosyl ligand.: 1.: Ground state and metastable states
    Boulet, P
    Buchs, M
    Chermette, H
    Daul, C
    Gilardoni, F
    Rogemond, F
    Schläpfer, CW
    Weber, J
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (39) : 8991 - 8998
  • [5] Absorption spectra of several metal complexes revisited by the time-dependent density-functional theory-response theory formalism
    Boulet, P
    Chermette, H
    Daul, C
    Gilardoni, F
    Rogemond, F
    Weber, J
    Zuber, G
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2001, 105 (05) : 885 - 894
  • [6] Diffraction studies of photoexcited crystals: Metastable nitrosyl-linkage isomers of sodium nitroprusside
    Carducci, MD
    Pressprich, MR
    Coppens, P
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (11) : 2669 - 2678
  • [7] Casida M. E., 1996, TIME DEPENDENT DENSI
  • [8] Casida ME, 1995, RECENT ADV DENSITY 1
  • [9] A density functional treatment of chemical reactivity and the associated electronic structure principles in the excited electronic states
    Chattaraj, PK
    Poddar, A
    [J]. JOURNAL OF PHYSICAL CHEMISTRY A, 1998, 102 (48) : 9944 - 9948
  • [10] CHATTARAJ PK, P IND NAT SCI ACAD, V62, P513
123